4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid

C15H20BrNO5 — CID 2924170

IUPAC4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
SMILESC=CCNCCCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H18BrNO.C2H2O4/c1-2-8-15-9-3-4-10-16-13-7-5-6-12(14)11-13;3-1(4)2(5)6/h2,5-7,11,15H,1,3-4,8-10H2;(H,3,4)(H,5,6)
InChIKeyRISHMVYPDWUNFS-UHFFFAOYSA-N
MW374.23 g/mol
LogP2.54
Rot. Bonds8

About 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid

4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid (PubChem CID 2924170) has the molecular formula C15H20BrNO5 and a molecular weight of 374.23 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid.

Molecular Properties

Compound Name4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
PubChem CID2924170
Molecular FormulaC15H20BrNO5
Molecular Weight374.23 g/mol
Exact Mass373.05
IUPAC Name4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid
SMILESC=CCNCCCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C13H18BrNO.C2H2O4/c1-2-8-15-9-3-4-10-16-13-7-5-6-12(14)11-13;3-1(4)2(5)6/h2,5-7,11,15H,1,3-4,8-10H2;(H,3,4)(H,5,6)
InChIKeyRISHMVYPDWUNFS-UHFFFAOYSA-N
XLogP2.54
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(3-Bromophenoxy)ethyl]dimethylamine oxalate
CID 2935427
1-[3-(2-Bromophenoxy)propyl]pyrrolidine oxalate
CID 2843797
1-[4-(4-Bromophenoxy)butyl]-4-methylpiperazine oxalate
CID 2884952
1-[4-(3-Bromophenoxy)butyl]piperidine oxalate
CID 2922788
N-[4-(4-bromo-2-methylphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923255
[4-(3-Bromophenoxy)butyl]isopropylamine oxalate
CID 2923383
CID 2923418
CID 2923418
N-[4-(4-ethoxyphenoxy)butyl]-2-propen-1-amine oxalate
CID 2923530
1-[2-(3-Bromophenoxy)ethyl]piperidine oxalate
CID 2924023
2-{[4-(3-Bromophenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2924112
N-[3-(2-bromo-4-chlorophenoxy)propyl]-2-propen-1-amine oxalate
CID 2924165
N-[2-(3-bromophenoxy)ethyl]-2-butanamine oxalate
CID 2934139

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The IUPAC name of 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid (CID 2924170) is 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid.
What is the SMILES notation for 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The canonical SMILES for 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid is C=CCNCCCCOc1cccc(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
The InChIKey is RISHMVYPDWUNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO.C2H2O4/c1-2-8-15-9-3-4-10-16-13-7-5-6-12(14)11-13;3-1(4)2(5)6/h2,5-7,11,15H,1,3-4,8-10H2;(H,3,4)(H,5,6).
What are the key properties of 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid?
4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid has a molecular weight of 374.23 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-N-prop-2-enylbutan-1-amine;oxalic acid is sourced from PubChem (CID 2924170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).